Concept

Adsorption par inversion de pression

Publications associées (214)

Study of Deactivation in Suzuki Reaction of Polymer-Stabilized Pd Nanocatalysts

This work is addressed to the phenomenon of catalyst deactivation taking place during the repeated uses in the reaction of Suzuki-Miyaura (S-M) cross-coupling, which is widely applied in industry for C-C bond formation. Ligandless catalysts based on Pd(0) ...

2020

Synergistic CO2-Sieving from Polymer with Intrinsic Microporosity Masking Nanoporous Single-Layer Graphene

Kumar Varoon Agrawal, Mounir Driss Mensi, Luis Francisco Villalobos Vazquez de la Parra, Shiqi Huang, Guangwei He, Jing Zhao, Wan-Chi Lee

High-flux nanoporous single-layer graphene membranes are highly promising for energy-efficient gas separation. Herein, in the context of carbon capture, a remarkable enhancement in the CO(2)selectivity is demonstrated by uniquely masking nanoporous single- ...

WILEY-V C H VERLAG GMBH2020

Gas pressure measurement device

Ian Michael Rousseau, Pirouz Sohi

The present invention concerns vacuum pressure gauge or gas pressure measurement device comprising a polar semiconductor structure, at least one light source for illuminating a surface of the polar semiconductor structure, measurement means configured to m ...

2019

Correlation between Ethylene Adsorption Energies and Core-Level Shifts for Pd Nanoclusters

Density functional theory calculations have been used to investigate the adsorption of ethylene on Pd nanoclusters together with shifts in core-level binding energies of Pd atoms bonded to the adsorbate. The adsorption energy is found to correlate with the ...

2019

Two dimensional diffusion-controlled triplet–triplet annihilation kinetics

Hubert Girault, Astrid Johana Olaya Avendano, Pierre-François Marie Brevet, Grégoire Clément Gschwend, Morgan Kazmierczak

Diffusion controlled chemical reactions are usually observed in three dimensionalmedia. In contrast, planar bimolecular reactions taking place between reagents adsorbed at a soft interface are two-dimensional and therefore cannot be studied within the same ...

2019

Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M-2(dobdc) Metal-Organic Frameworks

Berend Smit, Efrem Daniel Braun, Rocio Mercado, Amber Kashan Mace

We examine the diffusion of methane in the metal organic frameworks M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 2,5-diwddo-1,4-benzenedicarboxylate) as a function of methane loading through a combination of nuclear magnetic resonance and molecular dynamics sim ...

2019

An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri

Michele Ceriotti, Wendy Lee Queen, Shuliang Yang, Mehrdad Asgari, Olga Trukhina, Safak Bulut, Ilia Kochetygov, Rocio Semino Barbaresi

Herein we present a detailed study of the hydrogen adsorption properties of Cu‐BTTri, a robust crystalline metal–organic framework containing open metal‐coordination sites. Diffraction techniques, carried out on the activated framework, reveal a structure ...

2019

Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces

Michel Posternak

perform DFT calculations within the COSMO framework to study the adsorption properties of the CaHPOx (x = 1,...,4) phosphate family, and of the related HPOx acids, on a paradigmatic anatase (001) surface. Of particular interest is CaHPO4, a precursor of hy ...

ELSEVIER SCIENCE BV2019

Trellises of Molecular Oxygen on Anatase TiO2(101)

Klaus Kern, Christian Alexander Stephan Dette, Feliciano Giustino, Shai Mangel

The adsorption of molecular oxygen has important implications for the catalytic activity of oxide surfaces, especially for oxidative TiO2 catalysts. In the case of anatase TiO2(101), several studies have noted the importance of surface defects which stabil ...

2019

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...

2019

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